| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2281492
Max Phase: Preclinical
Molecular Formula: C16H11NO2
Molecular Weight: 249.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc(/C=C/c2ccncc2)oc2ccccc12
Standard InChI: InChI=1S/C16H11NO2/c18-15-11-13(6-5-12-7-9-17-10-8-12)19-16-4-2-1-3-14(15)16/h1-11H/b6-5+
Standard InChI Key: HJGVWLCARJFWJR-AATRIKPKSA-N
Associated Targets(Human)
OVCAR 348 Activities
HeLa 62764 Activities
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AGS 1999 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 249.27 | Molecular Weight (Monoisotopic): 249.0790 | AlogP: 3.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.10 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.21 | CX LogP: 2.63 | CX LogD: 2.63 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.70 | Np Likeness Score: 0.08 |
References
| 1. Lin C, Lu P, Yang C, Hulme C, Shaw AY. (2013) Structureactivity relationship study of growth inhibitory 2-styrylchromones against carcinoma cells, 22 (5): [10.1007/s00044-012-0232-6] |
Source
Source(1):